ACCESSION: MSBNK-LCSB-LU083103
RECORD_TITLE: Diniconazole; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 831
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10087
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10086

CH$NAME: Diniconazole
CH$NAME: (E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₇Cl₂N₃O
CH$EXACT_MASS: 325.0749
CH$SMILES: CC(C)(C)C(O)C(=C/C1=C(Cl)C=C(Cl)C=C1)\N1C=NC=N1
CH$IUPAC: InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+
CH$LINK: CAS 70217-36-6
CH$LINK: CHEBI 83909
CH$LINK: KEGG C18720
CH$LINK: PUBCHEM CID:6436605
CH$LINK: INCHIKEY FBOUIAKEJMZPQG-AWNIVKPZSA-N
CH$LINK: CHEMSPIDER 4941232

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.160 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 326.0821
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20490754.75
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-00di-9000000000-72df0f380f1deec1d117
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.07
  69.0699 C5H9+ 1 69.0699 0.01
  70.0399 C2H4N3+ 1 70.04 -1.01
  87.0805 C5H11O+ 2 87.0804 0.1
  93.0699 C7H9+ 1 93.0699 -0.08
  110.0712 C5H8N3+ 2 110.0713 -0.31
  148.0869 C8H10N3+ 3 148.0869 -0.14
  151.0309 C9H8Cl+ 2 151.0309 0.09
  158.9763 C7H5Cl2+ 2 158.9763 -0.06
  162.0232 C10H7Cl+ 2 162.0231 0.98
  165.0101 C9H6ClO+ 4 165.0102 -0.32
  169.1012 C13H13+ 1 169.1012 0.29
  170.9763 C8H5Cl2+ 2 170.9763 -0.15
  172.9555 C7H3Cl2O+ 2 172.9555 0.02
  172.9919 C8H7Cl2+ 2 172.9919 -0.3
  176.0387 C11H9Cl+ 2 176.0387 0.07
  179.0257 C10H8ClO+ 4 179.0258 -0.6
  180.0338 C10H9ClO+ 4 180.0336 0.6
  182.9762 C9H5Cl2+ 2 182.9763 -0.21
  189.0463 C12H10Cl+ 2 189.0466 -1.17
  191.0243 C9H6ClN3+ 4 191.0245 -1.15
  193.0414 C11H10ClO+ 4 193.0415 -0.14
  196.9921 C10H7Cl2+ 2 196.9919 0.71
  204.0701 C13H13Cl+ 2 204.07 0.17
  207.0568 C12H12ClO+ 4 207.0571 -1.63
  211.0073 C11H9Cl2+ 3 211.0076 -1.36
  216.0322 C11H7ClN3+ 4 216.0323 -0.26
  222.0808 C13H15ClO+ 4 222.0806 0.75
  234.0429 C11H9ClN3O+ 2 234.0429 0.35
  239.0391 C13H13Cl2+ 2 239.0389 0.81
  240.0087 C13H5ClN2O+ 3 240.0085 0.86
  252.0091 C11H8Cl2N3+ 3 252.009 0.44
  265.0167 C12H9Cl2N3+ 3 265.0168 -0.39
  266.0245 C12H10Cl2N3+ 3 266.0246 -0.43
  269.0117 C11H9Cl2N3O+ 1 269.0117 -0.15
  270.0192 C11H10Cl2N3O+ 1 270.0195 -1.2
  278.025 C13H10Cl2N3+ 2 278.0246 1.49
  308.0715 C15H16Cl2N3+ 1 308.0716 -0.15
  326.0823 C15H18Cl2N3O+ 1 326.0821 0.5
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  57.0699 170554.7 11
  69.0699 79151.9 5
  70.0399 14246085 999
  87.0805 117305.2 8
  93.0699 21338.3 1
  110.0712 25356.6 1
  148.0869 15406.1 1
  151.0309 17801.4 1
  158.9763 773377 54
  162.0232 22645.1 1
  165.0101 17819.1 1
  169.1012 25435.6 1
  170.9763 89311.9 6
  172.9555 203747.4 14
  172.9919 61091.9 4
  176.0387 62444.9 4
  179.0257 18203.5 1
  180.0338 17986.7 1
  182.9762 14585.5 1
  189.0463 26232.8 1
  191.0243 18290.5 1
  193.0414 39704.3 2
  196.9921 33924.5 2
  204.0701 128121.9 8
  207.0568 21542.8 1
  211.0073 21206.4 1
  216.0322 34038.1 2
  222.0808 39907.3 2
  234.0429 16044.7 1
  239.0391 30401.1 2
  240.0087 27275 1
  252.0091 103234.6 7
  265.0167 14479.5 1
  266.0245 26857.2 1
  269.0117 49637.9 3
  270.0192 35066.3 2
  278.025 16726.9 1
  308.0715 25446.4 1
  326.0823 394423.1 27
//